data_NTM
# 
_chem_comp.id                                    NTM 
_chem_comp.name                                  "QUINOLINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        167.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NTM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QPQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
NTM N1  N1  N 0 1 Y N N 39.303 36.257 19.477 -0.889 -0.064 -1.799 N1  NTM 1  
NTM C2  C2  C 0 1 Y N N 40.647 36.100 19.455 -0.566 -0.035 -0.515 C2  NTM 2  
NTM C3  C3  C 0 1 Y N N 41.337 35.730 20.613 0.778  0.066  -0.122 C3  NTM 3  
NTM C4  C4  C 0 1 Y N N 40.599 35.566 21.801 1.766  0.123  -1.110 C4  NTM 4  
NTM C5  C5  C 0 1 Y N N 39.208 35.756 21.773 1.372  0.082  -2.437 C5  NTM 5  
NTM C6  C6  C 0 1 Y N N 38.591 36.084 20.567 0.024  -0.012 -2.745 C6  NTM 6  
NTM C7  C7  C 0 1 N N N 41.331 36.348 18.174 -1.632 -0.096 0.513  C7  NTM 7  
NTM O1  O1  O 0 1 N N N 41.056 35.770 17.123 -1.337 -0.166 1.689  O1  NTM 8  
NTM O2  O2  O 0 1 N N N 42.206 37.228 18.185 -2.927 -0.075 0.144  O2  NTM 9  
NTM C8  C8  C 0 1 N N N 42.832 35.478 20.699 1.142  0.106  1.310  C8  NTM 10 
NTM O3  O3  O 0 1 N N N 43.431 34.978 19.667 0.648  0.942  2.039  O3  NTM 11 
NTM O4  O4  O 0 1 N N N 43.452 35.731 21.775 2.023  -0.784 1.806  O4  NTM 12 
NTM H4  H4  H 0 1 N N N 41.104 35.292 22.742 2.810  0.197  -0.845 H4  NTM 13 
NTM H5  H5  H 0 1 N N N 38.605 35.648 22.690 2.109  0.124  -3.225 H5  NTM 14 
NTM H6  H6  H 0 1 N N N 37.499 36.211 20.471 -0.282 -0.044 -3.780 H6  NTM 15 
NTM HO2 HO2 H 0 1 N N N 42.647 37.387 17.358 -3.622 -0.115 0.815  HO2 NTM 16 
NTM HO4 HO4 H 0 1 N N N 44.387 35.573 21.828 2.261  -0.758 2.742  HO4 NTM 17 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
NTM N1 C2  DOUB Y N 1  
NTM N1 C6  SING Y N 2  
NTM C2 C3  SING Y N 3  
NTM C2 C7  SING N N 4  
NTM C3 C4  DOUB Y N 5  
NTM C3 C8  SING N N 6  
NTM C4 C5  SING Y N 7  
NTM C4 H4  SING N N 8  
NTM C5 C6  DOUB Y N 9  
NTM C5 H5  SING N N 10 
NTM C6 H6  SING N N 11 
NTM C7 O1  DOUB N N 12 
NTM C7 O2  SING N N 13 
NTM O2 HO2 SING N N 14 
NTM C8 O3  DOUB N N 15 
NTM C8 O4  SING N N 16 
NTM O4 HO4 SING N N 17 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
NTM SMILES           ACDLabs              10.04 O=C(O)c1ncccc1C(=O)O                                                           
NTM InChI            InChI                1.02b InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H 
NTM InChIKey         InChI                1.02b GJAWHXHKYYXBSV-FLKJISBTCF                                                      
NTM SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cccnc1C(O)=O                                                           
NTM SMILES           CACTVS               3.341 OC(=O)c1cccnc1C(O)=O                                                           
NTM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(nc1)C(=O)O)C(=O)O                                                       
NTM SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(nc1)C(=O)O)C(=O)O                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NTM "SYSTEMATIC NAME" ACDLabs              10.04 "pyridine-2,3-dicarboxylic acid" 
NTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "pyridine-2,3-dicarboxylic acid" 
# 
